Some comments on scattering phenomena

Roux, Monique; Cornille, M.; Tsapline, B.; Rouault, Marcel; Tavard, C.

doi:10.1107/s0365110x67001288

Cited by 8 publications

(2 citation statements)

References 12 publications

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“…These areas of "momentum deficit" appear somewhat less well localized than those found in diatomics. 13 The positive contours in Fig. 2(a) which extend to regions of high pz show more dearly than the total density maps the great increase in the component of momentum perpendicular to the bond direction.…”

Section: Resultsmentioning

confidence: 87%

Molecular Momentum Distributions and Compton Profiles. I. General Theory and Boron Hydrides

Epstein

Lipscomb

1970

The Journal of Chemical Physics

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A method is described for the calculation of momentum distributions and Compton profiles of polyatomic molecules. Distributions, profiles and momentum expectation values are calculated for the boron hydrides B2R 6, B4Rlo, BoRg, BoRn, and B6RlO. Contour maps of total and difference densities in momentum space are presented for diborane. The results are analyzed in terms of localized orbitals. The analysis shows that traditional concepts of two-and three-center electron pair bonds may find great utility in interpreting momentum space distribntions.This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP: 155.33.120.209 On: Wed, 03 Dec 2014 16:30:31 1. R. EPSTEIN AND W. N. LIPSCOMB

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Section: Resultsmentioning

confidence: 87%

Molecular Momentum Distributions and Compton Profiles. I. General Theory and Boron Hydrides

Epstein

Lipscomb

1970

The Journal of Chemical Physics

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“…Although the use of a free atom formalism restricts the number of systems amenable to direct comparison by measurement, correlation effects are observable in the core shells as well as in the valence shell. For molecular systems several groups [5,6 , 71 have investigated bonding effects on scattered X-ray and electron quantities. However, the core shells in a metal or in a molecule would not be expected to be much different than in the atom; and correlation effects observed for these shells should be directly comparable with experimental results [S].…”

Section: Introductionmentioning

confidence: 99%

Correlation effects in X-Ray and electron scattering

Benesch

Smith

2009

Int. J. Quantum Chem.

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The effect of electron correlation on the total, coherent and incoherent intensities of X-ray radiation scattered by some simple atomic systems is examined. As electron scattering within the first Born approximation is related to the X-ray results, both types of scattering can be treated by the same formalisms. A density matrix method may be used for obtaining scattered intensities from correlated wave functions; whereas the familiar WallerHartree equation may be used to obtain these quantities from Hartree-Fock wave functions. The results presented for the He and Be atoms indicate that errors in the Hartree-Fock expectation values depend upon the magnitude of the scattering variable since different regions of the total charge densities are being probed.

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Electron distributions of diatomic molecules in momentum space

Henneker

Cade

1968

Chemical Physics Letters

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Some comments on scattering phenomena

Cited by 8 publications

References 12 publications

Molecular Momentum Distributions and Compton Profiles. I. General Theory and Boron Hydrides

Molecular Momentum Distributions and Compton Profiles. I. General Theory and Boron Hydrides

Correlation effects in X-Ray and electron scattering

Electron distributions of diatomic molecules in momentum space

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